USER MOD reduce.3.24.130724 H: found=0, std=0, add=103, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 106 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD NoAdj-H: A 10 ASNHD21 : A 10 ASN ND2 : A 6 LYS CE :(H bumps) USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 35 N ARG A 3 6.932 2.707 10.317 1.00 0.00 N ATOM 36 CA ARG A 3 7.703 3.919 10.110 1.00 0.00 C ATOM 37 C ARG A 3 9.140 3.540 9.914 1.00 0.00 C ATOM 38 O ARG A 3 9.960 4.364 9.535 1.00 0.00 O ATOM 39 CB ARG A 3 7.639 4.922 11.283 1.00 0.00 C ATOM 40 CG ARG A 3 8.420 6.215 10.996 1.00 0.00 C ATOM 41 CD ARG A 3 8.135 7.317 12.022 1.00 0.00 C ATOM 42 NE ARG A 3 8.620 6.859 13.357 1.00 0.00 N ATOM 43 CZ ARG A 3 8.373 7.605 14.474 1.00 0.00 C ATOM 44 NH1 ARG A 3 7.685 8.780 14.375 1.00 0.00 N ATOM 45 NH2 ARG A 3 8.818 7.176 15.690 1.00 0.00 N ATOM 0 HA ARG A 3 7.268 4.413 9.241 1.00 0.00 H new ATOM 0 HB2 ARG A 3 6.598 5.169 11.489 1.00 0.00 H new ATOM 0 HB3 ARG A 3 8.039 4.452 12.181 1.00 0.00 H new ATOM 0 HG2 ARG A 3 9.488 5.996 10.991 1.00 0.00 H new ATOM 0 HG3 ARG A 3 8.164 6.576 10.000 1.00 0.00 H new ATOM 0 HD2 ARG A 3 8.636 8.241 11.734 1.00 0.00 H new ATOM 0 HD3 ARG A 3 7.067 7.532 12.060 1.00 0.00 H new ATOM 0 HE ARG A 3 9.139 5.984 13.436 1.00 0.00 H new ATOM 0 HH11 ARG A 3 7.354 9.102 13.466 1.00 0.00 H new ATOM 0 HH12 ARG A 3 7.502 9.336 15.211 1.00 0.00 H new ATOM 0 HH21 ARG A 3 9.334 6.299 15.764 1.00 0.00 H new ATOM 0 HH22 ARG A 3 8.635 7.732 16.525 1.00 0.00 H new ATOM 59 N LEU A 4 9.486 2.263 10.156 1.00 0.00 N ATOM 60 CA LEU A 4 10.858 1.838 9.996 1.00 0.00 C ATOM 61 C LEU A 4 11.285 2.122 8.582 1.00 0.00 C ATOM 62 O LEU A 4 12.434 2.500 8.342 1.00 0.00 O ATOM 63 CB LEU A 4 11.092 0.347 10.292 1.00 0.00 C ATOM 64 CG LEU A 4 12.567 -0.049 10.116 1.00 0.00 C ATOM 65 CD1 LEU A 4 13.476 0.824 10.996 1.00 0.00 C ATOM 66 CD2 LEU A 4 12.782 -1.544 10.399 1.00 0.00 C ATOM 0 H LEU A 4 8.839 1.533 10.456 1.00 0.00 H new ATOM 0 HA LEU A 4 11.446 2.395 10.725 1.00 0.00 H new ATOM 0 HB2 LEU A 4 10.776 0.126 11.311 1.00 0.00 H new ATOM 0 HB3 LEU A 4 10.473 -0.256 9.628 1.00 0.00 H new ATOM 0 HG LEU A 4 12.840 0.127 9.075 1.00 0.00 H new ATOM 0 HD11 LEU A 4 14.515 0.525 10.855 1.00 0.00 H new ATOM 0 HD12 LEU A 4 13.358 1.871 10.715 1.00 0.00 H new ATOM 0 HD13 LEU A 4 13.201 0.696 12.043 1.00 0.00 H new ATOM 0 HD21 LEU A 4 13.835 -1.792 10.266 1.00 0.00 H new ATOM 0 HD22 LEU A 4 12.483 -1.767 11.423 1.00 0.00 H new ATOM 0 HD23 LEU A 4 12.180 -2.135 9.709 1.00 0.00 H new ATOM 78 N SER A 5 10.373 1.926 7.602 1.00 0.00 N ATOM 79 CA SER A 5 10.707 2.222 6.228 1.00 0.00 C ATOM 80 C SER A 5 10.648 3.720 6.092 1.00 0.00 C ATOM 81 O SER A 5 9.752 4.267 5.455 1.00 0.00 O ATOM 82 CB SER A 5 9.725 1.610 5.209 1.00 0.00 C ATOM 83 OG SER A 5 9.773 0.189 5.274 1.00 0.00 O ATOM 0 H SER A 5 9.428 1.572 7.751 1.00 0.00 H new ATOM 0 HA SER A 5 11.687 1.797 6.012 1.00 0.00 H new ATOM 0 HB2 SER A 5 8.712 1.957 5.415 1.00 0.00 H new ATOM 0 HB3 SER A 5 9.978 1.944 4.203 1.00 0.00 H new ATOM 0 HG SER A 5 9.145 -0.190 4.624 1.00 0.00 H new ATOM 89 N LYS A 6 11.627 4.407 6.720 1.00 0.00 N ATOM 90 CA LYS A 6 11.676 5.845 6.692 1.00 0.00 C ATOM 91 C LYS A 6 13.087 6.240 6.473 1.00 0.00 C ATOM 92 O LYS A 6 13.425 6.939 5.523 1.00 0.00 O ATOM 93 CB LYS A 6 11.245 6.469 8.038 1.00 0.00 C ATOM 94 CG LYS A 6 11.769 7.903 8.279 1.00 0.00 C ATOM 95 CD LYS A 6 11.561 8.845 7.087 1.00 0.00 C ATOM 96 CE LYS A 6 12.492 10.070 7.128 1.00 0.00 C ATOM 0 H LYS A 6 12.383 3.969 7.246 1.00 0.00 H new ATOM 0 HA LYS A 6 11.002 6.192 5.909 1.00 0.00 H new ATOM 0 HB2 LYS A 6 10.156 6.481 8.086 1.00 0.00 H new ATOM 0 HB3 LYS A 6 11.592 5.828 8.848 1.00 0.00 H new ATOM 0 HG2 LYS A 6 11.268 8.321 9.152 1.00 0.00 H new ATOM 0 HG3 LYS A 6 12.833 7.857 8.513 1.00 0.00 H new ATOM 0 HD2 LYS A 6 11.731 8.296 6.161 1.00 0.00 H new ATOM 0 HD3 LYS A 6 10.524 9.182 7.072 1.00 0.00 H new ATOM 107 N PHE A 7 13.945 5.749 7.362 1.00 0.00 N ATOM 108 CA PHE A 7 15.333 6.071 7.341 1.00 0.00 C ATOM 109 C PHE A 7 15.908 5.810 5.977 1.00 0.00 C ATOM 110 O PHE A 7 16.694 6.611 5.474 1.00 0.00 O ATOM 111 CB PHE A 7 16.054 5.194 8.339 1.00 0.00 C ATOM 112 CG PHE A 7 15.505 5.312 9.692 1.00 0.00 C ATOM 113 CD1 PHE A 7 14.649 4.346 10.154 1.00 0.00 C ATOM 114 CD2 PHE A 7 15.819 6.383 10.488 1.00 0.00 C ATOM 115 CE1 PHE A 7 14.113 4.444 11.396 1.00 0.00 C ATOM 116 CE2 PHE A 7 15.277 6.482 11.734 1.00 0.00 C ATOM 117 CZ PHE A 7 14.426 5.508 12.180 1.00 0.00 C ATOM 0 H PHE A 7 13.677 5.114 8.114 1.00 0.00 H new ATOM 0 HA PHE A 7 15.456 7.125 7.591 1.00 0.00 H new ATOM 0 HB2 PHE A 7 15.993 4.155 8.015 1.00 0.00 H new ATOM 0 HB3 PHE A 7 17.111 5.461 8.355 1.00 0.00 H new ATOM 0 HD1 PHE A 7 14.400 3.503 9.526 1.00 0.00 H new ATOM 0 HD2 PHE A 7 16.494 7.146 10.129 1.00 0.00 H new ATOM 0 HE1 PHE A 7 13.441 3.680 11.759 1.00 0.00 H new ATOM 0 HE2 PHE A 7 15.518 7.324 12.366 1.00 0.00 H new ATOM 0 HZ PHE A 7 13.998 5.586 13.168 1.00 0.00 H new ATOM 127 N PHE A 8 15.532 4.682 5.336 1.00 0.00 N ATOM 128 CA PHE A 8 16.056 4.406 4.026 1.00 0.00 C ATOM 129 C PHE A 8 15.056 4.828 2.992 1.00 0.00 C ATOM 130 O PHE A 8 15.397 4.967 1.825 1.00 0.00 O ATOM 131 CB PHE A 8 16.433 2.937 3.790 1.00 0.00 C ATOM 132 CG PHE A 8 15.481 1.979 4.395 1.00 0.00 C ATOM 133 CD1 PHE A 8 14.392 1.530 3.689 1.00 0.00 C ATOM 134 CD2 PHE A 8 15.678 1.543 5.682 1.00 0.00 C ATOM 135 CE1 PHE A 8 13.513 0.653 4.265 1.00 0.00 C ATOM 136 CE2 PHE A 8 14.803 0.668 6.257 1.00 0.00 C ATOM 137 CZ PHE A 8 13.718 0.221 5.550 1.00 0.00 C ATOM 0 H PHE A 8 14.889 3.983 5.707 1.00 0.00 H new ATOM 0 HA PHE A 8 16.982 4.976 3.946 1.00 0.00 H new ATOM 0 HB2 PHE A 8 16.490 2.752 2.717 1.00 0.00 H new ATOM 0 HB3 PHE A 8 17.427 2.755 4.198 1.00 0.00 H new ATOM 0 HD1 PHE A 8 14.229 1.870 2.677 1.00 0.00 H new ATOM 0 HD2 PHE A 8 16.531 1.895 6.243 1.00 0.00 H new ATOM 0 HE1 PHE A 8 12.658 0.301 3.707 1.00 0.00 H new ATOM 0 HE2 PHE A 8 14.966 0.328 7.269 1.00 0.00 H new ATOM 0 HZ PHE A 8 13.025 -0.471 6.005 1.00 0.00 H new ATOM 147 N ARG A 9 13.787 5.044 3.396 1.00 0.00 N ATOM 148 CA ARG A 9 12.775 5.473 2.459 1.00 0.00 C ATOM 149 C ARG A 9 13.133 6.850 1.994 1.00 0.00 C ATOM 150 O ARG A 9 12.990 7.177 0.817 1.00 0.00 O ATOM 151 CB ARG A 9 11.371 5.515 3.069 1.00 0.00 C ATOM 152 CG ARG A 9 10.304 5.898 2.051 1.00 0.00 C ATOM 153 CD ARG A 9 10.026 7.395 2.054 1.00 0.00 C ATOM 154 NE ARG A 9 8.836 7.665 1.195 1.00 0.00 N ATOM 155 CZ ARG A 9 8.387 8.944 1.025 1.00 0.00 C ATOM 156 NH1 ARG A 9 9.026 9.981 1.640 1.00 0.00 N ATOM 157 NH2 ARG A 9 7.299 9.183 0.238 1.00 0.00 N ATOM 0 H ARG A 9 13.460 4.925 4.355 1.00 0.00 H new ATOM 0 HA ARG A 9 12.749 4.752 1.642 1.00 0.00 H new ATOM 0 HB2 ARG A 9 11.132 4.539 3.491 1.00 0.00 H new ATOM 0 HB3 ARG A 9 11.357 6.230 3.892 1.00 0.00 H new ATOM 0 HG2 ARG A 9 10.625 5.591 1.056 1.00 0.00 H new ATOM 0 HG3 ARG A 9 9.383 5.358 2.270 1.00 0.00 H new ATOM 0 HD2 ARG A 9 9.844 7.743 3.071 1.00 0.00 H new ATOM 0 HD3 ARG A 9 10.893 7.941 1.681 1.00 0.00 H new ATOM 0 HE ARG A 9 8.356 6.892 0.733 1.00 0.00 H new ATOM 0 HH11 ARG A 9 9.840 9.802 2.228 1.00 0.00 H new ATOM 0 HH12 ARG A 9 8.689 10.935 1.512 1.00 0.00 H new ATOM 0 HH21 ARG A 9 6.822 8.408 -0.222 1.00 0.00 H new ATOM 0 HH22 ARG A 9 6.962 10.137 0.110 1.00 0.00 H new ATOM 171 N ASN A 10 13.620 7.691 2.932 1.00 0.00 N ATOM 172 CA ASN A 10 13.998 9.039 2.598 1.00 0.00 C ATOM 173 C ASN A 10 15.091 8.967 1.568 1.00 0.00 C ATOM 174 O ASN A 10 15.145 9.791 0.658 1.00 0.00 O ATOM 175 CB ASN A 10 14.490 9.840 3.821 1.00 0.00 C ATOM 176 CG ASN A 10 13.346 10.125 4.792 1.00 0.00 C ATOM 177 OD1 ASN A 10 12.272 10.564 4.381 1.00 0.00 O ATOM 178 ND2 ASN A 10 13.574 9.859 6.113 1.00 0.00 N ATOM 0 H ASN A 10 13.752 7.443 3.912 1.00 0.00 H new ATOM 0 HA ASN A 10 13.120 9.560 2.217 1.00 0.00 H new ATOM 0 HB2 ASN A 10 15.274 9.282 4.333 1.00 0.00 H new ATOM 0 HB3 ASN A 10 14.932 10.780 3.490 1.00 0.00 H new ATOM 0 HD22 ASN A 10 14.479 9.496 6.411 1.00 0.00 H new ATOM 184 N PHE A 11 16.010 7.979 1.705 1.00 0.00 N ATOM 185 CA PHE A 11 17.058 7.826 0.725 1.00 0.00 C ATOM 186 C PHE A 11 16.410 7.379 -0.561 1.00 0.00 C ATOM 187 O PHE A 11 16.612 7.993 -1.607 1.00 0.00 O ATOM 188 CB PHE A 11 18.124 6.781 1.126 1.00 0.00 C ATOM 189 CG PHE A 11 19.178 7.340 2.024 1.00 0.00 C ATOM 190 CD1 PHE A 11 19.275 6.940 3.339 1.00 0.00 C ATOM 191 CD2 PHE A 11 20.068 8.275 1.543 1.00 0.00 C ATOM 192 CE1 PHE A 11 20.247 7.465 4.157 1.00 0.00 C ATOM 193 CE2 PHE A 11 21.037 8.800 2.359 1.00 0.00 C ATOM 194 CZ PHE A 11 21.128 8.396 3.667 1.00 0.00 C ATOM 0 H PHE A 11 16.030 7.305 2.470 1.00 0.00 H new ATOM 0 HA PHE A 11 17.573 8.782 0.630 1.00 0.00 H new ATOM 0 HB2 PHE A 11 17.635 5.944 1.625 1.00 0.00 H new ATOM 0 HB3 PHE A 11 18.594 6.385 0.226 1.00 0.00 H new ATOM 0 HD1 PHE A 11 18.583 6.209 3.730 1.00 0.00 H new ATOM 0 HD2 PHE A 11 20.002 8.597 0.514 1.00 0.00 H new ATOM 0 HE1 PHE A 11 20.317 7.145 5.186 1.00 0.00 H new ATOM 0 HE2 PHE A 11 21.730 9.533 1.971 1.00 0.00 H new ATOM 0 HZ PHE A 11 21.891 8.810 4.309 1.00 0.00 H new ATOM 204 N ILE A 12 15.596 6.291 -0.487 1.00 0.00 N ATOM 205 CA ILE A 12 14.895 5.788 -1.640 1.00 0.00 C ATOM 206 C ILE A 12 14.279 4.477 -1.244 1.00 0.00 C ATOM 207 O ILE A 12 14.913 3.633 -0.611 1.00 0.00 O ATOM 208 CB ILE A 12 15.763 5.570 -2.864 1.00 0.00 C ATOM 209 CG1 ILE A 12 14.970 4.882 -3.986 1.00 0.00 C ATOM 210 CG2 ILE A 12 17.011 4.753 -2.466 1.00 0.00 C ATOM 211 CD1 ILE A 12 13.864 5.769 -4.563 1.00 0.00 C ATOM 0 H ILE A 12 15.427 5.765 0.370 1.00 0.00 H new ATOM 0 HA ILE A 12 14.163 6.541 -1.930 1.00 0.00 H new ATOM 0 HB ILE A 12 16.088 6.535 -3.252 1.00 0.00 H new ATOM 0 HG12 ILE A 12 15.654 4.596 -4.785 1.00 0.00 H new ATOM 0 HG13 ILE A 12 14.528 3.963 -3.601 1.00 0.00 H new ATOM 0 HG21 ILE A 12 17.637 4.594 -3.344 1.00 0.00 H new ATOM 0 HG22 ILE A 12 17.577 5.298 -1.710 1.00 0.00 H new ATOM 0 HG23 ILE A 12 16.701 3.789 -2.062 1.00 0.00 H new ATOM 0 HD11 ILE A 12 13.339 5.229 -5.351 1.00 0.00 H new ATOM 0 HD12 ILE A 12 13.161 6.033 -3.773 1.00 0.00 H new ATOM 0 HD13 ILE A 12 14.304 6.677 -4.976 1.00 0.00 H new ATOM 223 N LEU A 13 12.999 4.286 -1.621 1.00 0.00 N ATOM 224 CA LEU A 13 12.310 3.067 -1.308 1.00 0.00 C ATOM 225 C LEU A 13 11.868 2.480 -2.612 1.00 0.00 C ATOM 226 O LEU A 13 11.119 3.101 -3.366 1.00 0.00 O ATOM 227 CB LEU A 13 11.065 3.290 -0.429 1.00 0.00 C ATOM 228 CG LEU A 13 10.312 1.992 -0.101 1.00 0.00 C ATOM 229 CD1 LEU A 13 11.203 1.015 0.682 1.00 0.00 C ATOM 230 CD2 LEU A 13 9.008 2.287 0.656 1.00 0.00 C ATOM 0 H LEU A 13 12.445 4.968 -2.138 1.00 0.00 H new ATOM 0 HA LEU A 13 12.983 2.417 -0.748 1.00 0.00 H new ATOM 0 HB2 LEU A 13 11.367 3.771 0.501 1.00 0.00 H new ATOM 0 HB3 LEU A 13 10.388 3.976 -0.938 1.00 0.00 H new ATOM 0 HG LEU A 13 10.048 1.512 -1.043 1.00 0.00 H new ATOM 0 HD11 LEU A 13 10.642 0.106 0.900 1.00 0.00 H new ATOM 0 HD12 LEU A 13 12.081 0.766 0.086 1.00 0.00 H new ATOM 0 HD13 LEU A 13 11.518 1.479 1.616 1.00 0.00 H new ATOM 0 HD21 LEU A 13 8.495 1.351 0.876 1.00 0.00 H new ATOM 0 HD22 LEU A 13 9.237 2.802 1.589 1.00 0.00 H new ATOM 0 HD23 LEU A 13 8.365 2.917 0.042 1.00 0.00 H new